National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C2H5F (fluoroethane)

Other names
Ethyl fluoride; Ethane, fluoro-; Monofluoroethane; fluoroethane;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   286  
Energy 298.15K   219  
Atomization Enthalpy 298.15K  200 
Atomization Enthalpy 0K  199 
Entropy (298.15K) entropy  179 
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity  179 
Heat Capacity (Cp) Heat capacity  179 
Nuclear Repulsion Energy   253  
HOMO-LUMO Energies HOMO energies   256  
Barriers to Internal Rotation internal rotation x400x
Geometries Cartesians x244  
Internal Coordinates bond lengths bond angles x244x
Products of moments of inertia moments of inertia x250x
Rotational Constants rotational constants x256x
Point Group  257 
Vibrations Vibrational Frequencies vibrations x4554x
Vibrational Intensities  268 
Zero-point energies  253 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole x184x
Quadrupole quadrupole x170x
Polarizability polarizability  167 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36